Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMDYDFKAKLAAERERVEDLFEYEGCKVGRGTYGHVYKARRKDGKDEKEYALKQI-EGTGISMSACREIALLRELKHPNVIALQKVFLSHSDRKVWLLFDYAEHDLWHIIKFHRASKANKKPMQLPRSMVKSLLYQILDGIHYLHANWVLHRDLKPANILVMGEGPERGRVKIADMGFARLFNSPLKPLADLDPVVVTFWYRAPELLLGARHYTKAIDIWAIGCIFAELLTSEPIFHCRQEDIKTSNPFHHDQLDRIFSVMGFPADKDWEDIRKMPEY-PTLQKDFRRTTYANSSLIKYMEKHKVKP--DSKVFLLLQKLLTMDPTKRITSEQALQDPYFQE--DPLPTLDVFAGCQIPYPKREFLNEDDPEEKGDKNQQQQQNQHQQPTAPPQQAAAPPQAPPPQQNSTQTNGTAGGAGAGVGGTGAGLQHSQDSSLNQVPPNKKPRLGPSGANSGGPVMPSDYQHSSSRLNYQSSVQGSSQSQSTLGYSSSSQQSSQYHPSHQAHRY
3QX4 Chain:A (17-304)-------------------------KIGEGTYGVVYKARNKLTGEV--VALKKIR-TEGVPSTAIREISLLKELNHPNIVKLLDVI--HTENKLYLVFEFLHQDL---KKFMDASALTGIPLPL----IKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGA----IKLADFGLARAFGVPVRTYTH---EVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEI---------DQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQ------------DFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHL---------------------------------------------------------------------------------------------------------------------------------------------------------------
Receptor file (based on 3QX4) :3QX4_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :3QX4
Information :PDB TRANSFERASE/TRANSFERASE INHIBITOR 01-MAR-11 XXXX

Ligand:

Ligand pdb file :3QX4_EDO_A_3.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :EDO_A_3
Ligand Type:non-polymer
Ligand Weight:62.068
Ligand Info:1,2-ETHANEDIOL
Cofactor(s):
3QX4/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 3QX4_EDO_A_3_Into_3QX4_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):0 [pKd]
Docking affinity (Autodock Software):- [pKd]
Docking affinity (Plants Software):0 [pKd]
Docking affinity (XScore Software):-2.72 [pKd]
Docking affinity (DSX-Score Software):-3.81 [pKd]
Docking affinity (RFScore Software):- [pKd]
Docking affinity (Atome):-3.3 [pKd]

Useful files:

Alignment file with ligand : complex.pir